! Pwscf input file created with ciftopw.py ! Compound: SiRh &control calculation = 'bands' prefix = 'SiRh' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.6322683177519988 celldm(2) = 1.0043782837127848 celldm(3) = 1.2116900175131349 celldm(4) = 0.4371157666509330 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 8 ntyp = 2 ecutwfc = 55.00000000 ecutrho = 364.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Rh 102.9055 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 306 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01562500 1.0 0.00000000 0.00000000 0.03125000 1.0 0.00000000 0.00000000 0.04687500 1.0 0.00000000 0.00000000 0.06250000 1.0 0.00000000 0.00000000 0.07812500 1.0 0.00000000 0.00000000 0.09375000 1.0 0.00000000 0.00000000 0.10937500 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.14062500 1.0 0.00000000 0.00000000 0.15625000 1.0 0.00000000 0.00000000 0.17187500 1.0 0.00000000 0.00000000 0.18750000 1.0 0.00000000 0.00000000 0.20312500 1.0 0.00000000 0.00000000 0.21875000 1.0 0.00000000 0.00000000 0.23437500 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26562500 1.0 0.00000000 0.00000000 0.28125000 1.0 0.00000000 0.00000000 0.29687500 1.0 0.00000000 0.00000000 0.31250000 1.0 0.00000000 0.00000000 0.32812500 1.0 0.00000000 0.00000000 0.34375000 1.0 0.00000000 0.00000000 0.35937500 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.39062500 1.0 0.00000000 0.00000000 0.40625000 1.0 0.00000000 0.00000000 0.42187500 1.0 0.00000000 0.00000000 0.43750000 1.0 0.00000000 0.00000000 0.45312500 1.0 0.00000000 0.00000000 0.46875000 1.0 0.00000000 0.00000000 0.48437500 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01459797 0.50769809 1.0 0.00000000 0.02919595 0.51539619 1.0 0.00000000 0.04379392 0.52309428 1.0 0.00000000 0.05839189 0.53079238 1.0 0.00000000 0.07298986 0.53849047 1.0 0.00000000 0.08758784 0.54618857 1.0 0.00000000 0.10218581 0.55388666 1.0 0.00000000 0.11678378 0.56158476 1.0 0.00000000 0.13138175 0.56928285 1.0 0.00000000 0.14597973 0.57698094 1.0 0.00000000 0.16057770 0.58467904 1.0 0.00000000 0.17517567 0.59237713 1.0 0.00000000 0.18977364 0.60007523 1.0 0.00000000 0.20437162 0.60777332 1.0 0.00000000 0.21896959 0.61547142 1.0 0.00000000 0.23356756 0.62316951 1.0 0.00000000 0.24816554 0.63086761 1.0 0.00000000 0.26276351 0.63856570 1.0 0.00000000 0.27736148 0.64626379 1.0 0.00000000 0.29195945 0.65396189 1.0 0.00000000 0.30655743 0.66165998 1.0 0.00000000 0.32115540 0.66935808 1.0 0.00000000 0.33575337 0.67705617 1.0 0.00000000 0.35035134 0.68475427 1.0 0.00000000 0.36494932 0.69245236 1.0 0.00000000 0.37954729 0.70015045 1.0 0.00000000 0.39414526 0.70784855 1.0 0.00000000 0.39414526 0.70784855 1.0 0.00000000 0.39971656 0.69690915 1.0 0.00000000 0.40528787 0.68596975 1.0 0.00000000 0.41085917 0.67503036 1.0 0.00000000 0.41643047 0.66409096 1.0 0.00000000 0.42200177 0.65315156 1.0 0.00000000 0.42757307 0.64221217 1.0 0.00000000 0.43314438 0.63127277 1.0 0.00000000 0.43871568 0.62033337 1.0 0.00000000 0.44428698 0.60939397 1.0 0.00000000 0.44985828 0.59845458 1.0 0.00000000 0.45542958 0.58751518 1.0 0.00000000 0.46100089 0.57657578 1.0 0.00000000 0.46657219 0.56563638 1.0 0.00000000 0.47214349 0.55469699 1.0 0.00000000 0.47771479 0.54375759 1.0 0.00000000 0.48328609 0.53281819 1.0 0.00000000 0.48885740 0.52187879 1.0 0.00000000 0.49442870 0.51093940 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01428571 0.50000000 0.50000000 1.0 0.02857143 0.50000000 0.50000000 1.0 0.04285714 0.50000000 0.50000000 1.0 0.05714286 0.50000000 0.50000000 1.0 0.07142857 0.50000000 0.50000000 1.0 0.08571429 0.50000000 0.50000000 1.0 0.10000000 0.50000000 0.50000000 1.0 0.11428571 0.50000000 0.50000000 1.0 0.12857143 0.50000000 0.50000000 1.0 0.14285714 0.50000000 0.50000000 1.0 0.15714286 0.50000000 0.50000000 1.0 0.17142857 0.50000000 0.50000000 1.0 0.18571429 0.50000000 0.50000000 1.0 0.20000000 0.50000000 0.50000000 1.0 0.21428571 0.50000000 0.50000000 1.0 0.22857143 0.50000000 0.50000000 1.0 0.24285714 0.50000000 0.50000000 1.0 0.25714286 0.50000000 0.50000000 1.0 0.27142857 0.50000000 0.50000000 1.0 0.28571429 0.50000000 0.50000000 1.0 0.30000000 0.50000000 0.50000000 1.0 0.31428571 0.50000000 0.50000000 1.0 0.32857143 0.50000000 0.50000000 1.0 0.34285714 0.50000000 0.50000000 1.0 0.35714286 0.50000000 0.50000000 1.0 0.37142857 0.50000000 0.50000000 1.0 0.38571429 0.50000000 0.50000000 1.0 0.40000000 0.50000000 0.50000000 1.0 0.41428571 0.50000000 0.50000000 1.0 0.42857143 0.50000000 0.50000000 1.0 0.44285714 0.50000000 0.50000000 1.0 0.45714286 0.50000000 0.50000000 1.0 0.47142857 0.50000000 0.50000000 1.0 0.48571429 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50557130 0.48906060 1.0 0.50000000 0.51114260 0.47812121 1.0 0.50000000 0.51671391 0.46718181 1.0 0.50000000 0.52228521 0.45624241 1.0 0.50000000 0.52785651 0.44530301 1.0 0.50000000 0.53342781 0.43436362 1.0 0.50000000 0.53899911 0.42342422 1.0 0.50000000 0.54457042 0.41248482 1.0 0.50000000 0.55014172 0.40154542 1.0 0.50000000 0.55571302 0.39060603 1.0 0.50000000 0.56128432 0.37966663 1.0 0.50000000 0.56685562 0.36872723 1.0 0.50000000 0.57242693 0.35778783 1.0 0.50000000 0.57799823 0.34684844 1.0 0.50000000 0.58356953 0.33590904 1.0 0.50000000 0.58914083 0.32496964 1.0 0.50000000 0.59471213 0.31403025 1.0 0.50000000 0.60028344 0.30309085 1.0 0.50000000 0.60585474 0.29215145 1.0 0.50000000 0.60585474 0.29215145 1.0 0.50000000 0.59962799 0.27496607 1.0 0.50000000 0.59340124 0.25778069 1.0 0.50000000 0.58717449 0.24059531 1.0 0.50000000 0.58094774 0.22340993 1.0 0.50000000 0.57472099 0.20622455 1.0 0.50000000 0.56849424 0.18903917 1.0 0.50000000 0.56226749 0.17185379 1.0 0.50000000 0.55604074 0.15466842 1.0 0.50000000 0.54981399 0.13748304 1.0 0.50000000 0.54358725 0.12029766 1.0 0.50000000 0.53736050 0.10311228 1.0 0.50000000 0.53113375 0.08592690 1.0 0.50000000 0.52490700 0.06874152 1.0 0.50000000 0.51868025 0.05155614 1.0 0.50000000 0.51245350 0.03437076 1.0 0.50000000 0.50622675 0.01718538 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48571429 0.50000000 0.00000000 1.0 0.47142857 0.50000000 0.00000000 1.0 0.45714286 0.50000000 0.00000000 1.0 0.44285714 0.50000000 0.00000000 1.0 0.42857143 0.50000000 0.00000000 1.0 0.41428571 0.50000000 0.00000000 1.0 0.40000000 0.50000000 0.00000000 1.0 0.38571429 0.50000000 0.00000000 1.0 0.37142857 0.50000000 0.00000000 1.0 0.35714286 0.50000000 0.00000000 1.0 0.34285714 0.50000000 0.00000000 1.0 0.32857143 0.50000000 0.00000000 1.0 0.31428571 0.50000000 0.00000000 1.0 0.30000000 0.50000000 0.00000000 1.0 0.28571429 0.50000000 0.00000000 1.0 0.27142857 0.50000000 0.00000000 1.0 0.25714286 0.50000000 0.00000000 1.0 0.24285714 0.50000000 0.00000000 1.0 0.22857143 0.50000000 0.00000000 1.0 0.21428571 0.50000000 0.00000000 1.0 0.20000000 0.50000000 0.00000000 1.0 0.18571429 0.50000000 0.00000000 1.0 0.17142857 0.50000000 0.00000000 1.0 0.15714286 0.50000000 0.00000000 1.0 0.14285714 0.50000000 0.00000000 1.0 0.12857143 0.50000000 0.00000000 1.0 0.11428571 0.50000000 0.00000000 1.0 0.10000000 0.50000000 0.00000000 1.0 0.08571429 0.50000000 0.00000000 1.0 0.07142857 0.50000000 0.00000000 1.0 0.05714286 0.50000000 0.00000000 1.0 0.04285714 0.50000000 0.00000000 1.0 0.02857143 0.50000000 0.00000000 1.0 0.01428571 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50622675 0.01718538 1.0 0.00000000 0.51245350 0.03437076 1.0 0.00000000 0.51868025 0.05155614 1.0 0.00000000 0.52490700 0.06874152 1.0 0.00000000 0.53113375 0.08592690 1.0 0.00000000 0.53736050 0.10311228 1.0 0.00000000 0.54358725 0.12029766 1.0 0.00000000 0.54981399 0.13748304 1.0 0.00000000 0.55604074 0.15466842 1.0 0.00000000 0.56226749 0.17185379 1.0 0.00000000 0.56849424 0.18903917 1.0 0.00000000 0.57472099 0.20622455 1.0 0.00000000 0.58094774 0.22340993 1.0 0.00000000 0.58717449 0.24059531 1.0 0.00000000 0.59340124 0.25778069 1.0 0.00000000 0.59962799 0.27496607 1.0 0.00000000 0.60585474 0.29215145 1.0 0.50000000 0.39414526 0.70784855 1.0 0.50000000 0.37954729 0.70015045 1.0 0.50000000 0.36494932 0.69245236 1.0 0.50000000 0.35035134 0.68475427 1.0 0.50000000 0.33575337 0.67705617 1.0 0.50000000 0.32115540 0.66935808 1.0 0.50000000 0.30655743 0.66165998 1.0 0.50000000 0.29195945 0.65396189 1.0 0.50000000 0.27736148 0.64626379 1.0 0.50000000 0.26276351 0.63856570 1.0 0.50000000 0.24816554 0.63086761 1.0 0.50000000 0.23356756 0.62316951 1.0 0.50000000 0.21896959 0.61547142 1.0 0.50000000 0.20437162 0.60777332 1.0 0.50000000 0.18977364 0.60007523 1.0 0.50000000 0.17517567 0.59237713 1.0 0.50000000 0.16057770 0.58467904 1.0 0.50000000 0.14597973 0.57698094 1.0 0.50000000 0.13138175 0.56928285 1.0 0.50000000 0.11678378 0.56158476 1.0 0.50000000 0.10218581 0.55388666 1.0 0.50000000 0.08758784 0.54618857 1.0 0.50000000 0.07298986 0.53849047 1.0 0.50000000 0.05839189 0.53079238 1.0 0.50000000 0.04379392 0.52309428 1.0 0.50000000 0.02919595 0.51539619 1.0 0.50000000 0.01459797 0.50769809 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.48437500 1.0 0.50000000 0.00000000 0.46875000 1.0 0.50000000 0.00000000 0.45312500 1.0 0.50000000 0.00000000 0.43750000 1.0 0.50000000 0.00000000 0.42187500 1.0 0.50000000 0.00000000 0.40625000 1.0 0.50000000 0.00000000 0.39062500 1.0 0.50000000 0.00000000 0.37500000 1.0 0.50000000 0.00000000 0.35937500 1.0 0.50000000 0.00000000 0.34375000 1.0 0.50000000 0.00000000 0.32812500 1.0 0.50000000 0.00000000 0.31250000 1.0 0.50000000 0.00000000 0.29687500 1.0 0.50000000 0.00000000 0.28125000 1.0 0.50000000 0.00000000 0.26562500 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.23437500 1.0 0.50000000 0.00000000 0.21875000 1.0 0.50000000 0.00000000 0.20312500 1.0 0.50000000 0.00000000 0.18750000 1.0 0.50000000 0.00000000 0.17187500 1.0 0.50000000 0.00000000 0.15625000 1.0 0.50000000 0.00000000 0.14062500 1.0 0.50000000 0.00000000 0.12500000 1.0 0.50000000 0.00000000 0.10937500 1.0 0.50000000 0.00000000 0.09375000 1.0 0.50000000 0.00000000 0.07812500 1.0 0.50000000 0.00000000 0.06250000 1.0 0.50000000 0.00000000 0.04687500 1.0 0.50000000 0.00000000 0.03125000 1.0 0.50000000 0.00000000 0.01562500 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01428571 0.00000000 0.50000000 1.0 0.02857143 0.00000000 0.50000000 1.0 0.04285714 0.00000000 0.50000000 1.0 0.05714286 0.00000000 0.50000000 1.0 0.07142857 0.00000000 0.50000000 1.0 0.08571429 0.00000000 0.50000000 1.0 0.10000000 0.00000000 0.50000000 1.0 0.11428571 0.00000000 0.50000000 1.0 0.12857143 0.00000000 0.50000000 1.0 0.14285714 0.00000000 0.50000000 1.0 0.15714286 0.00000000 0.50000000 1.0 0.17142857 0.00000000 0.50000000 1.0 0.18571429 0.00000000 0.50000000 1.0 0.20000000 0.00000000 0.50000000 1.0 0.21428571 0.00000000 0.50000000 1.0 0.22857143 0.00000000 0.50000000 1.0 0.24285714 0.00000000 0.50000000 1.0 0.25714286 0.00000000 0.50000000 1.0 0.27142857 0.00000000 0.50000000 1.0 0.28571429 0.00000000 0.50000000 1.0 0.30000000 0.00000000 0.50000000 1.0 0.31428571 0.00000000 0.50000000 1.0 0.32857143 0.00000000 0.50000000 1.0 0.34285714 0.00000000 0.50000000 1.0 0.35714286 0.00000000 0.50000000 1.0 0.37142857 0.00000000 0.50000000 1.0 0.38571429 0.00000000 0.50000000 1.0 0.40000000 0.00000000 0.50000000 1.0 0.41428571 0.00000000 0.50000000 1.0 0.42857143 0.00000000 0.50000000 1.0 0.44285714 0.00000000 0.50000000 1.0 0.45714286 0.00000000 0.50000000 1.0 0.47142857 0.00000000 0.50000000 1.0 0.48571429 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0